3-amino-1-[2-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 51978
• Molecular Formular: C8H8F3N3S
• Molecular Mass: 235.2294296
• Monoisotopic Mass: 235.03910293
• SMILES: NNC(=S)Nc1c(cccc1)C(F)(F)F
• Canonical SMILES: NNC(=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H8F3N3S/c9-8(10,11)5-3-1-2-4-6(5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
• InChIKey: DJHSXXYKSJQDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-(trifluoromethyl)phenyl]thiourea
• Synonyms: 4-[2-(Trifluoromethyl)phenyl]-3-thiosemicarbazide; 4-[2-(Trifluoromethyl)phenyl]-3-thiosemicarbazide 97%; 3-amino-1-[2-(trifluoromethyl)phenyl]thiourea

Database IDs

• CAS Number: 38901-29-0
• MDL Number: MFCD00060569
• PubChem SID: 162056741
• PubChem CID: 723187

CALCULATED PROPERTIES

• Acid pKa: 9.148847
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.342234
• LogD (pH = 7.4): 2.341283
• Log P: 2.348653
• Molar Refractivity: 58.0464 cm^3
• Polarizability: 20.397793 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C
• Hydrophobicity(logP): 2.609

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%